logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IFLAB-ZINC00947776

 MMsINC code: MMs01981532
Type: Neutral
Formula: C19H19N3O3S
SMILES:   s1c(nnc1NC(=O)Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChI:   InChI=1/C19H19N3O3S/c1-24-15-7-3-13(4-8-15)11-17(23)20-19-22-21-18(26-19)12-14-5-9-16(25-2)10-6-14/h3-10H,11-12H2,1-2H3,(H,20,22,23)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=94.2351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.445 g/mol  logS: -5.09006  SlogP: 3.32724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465852  Sterimol/B1: 2.14433  Sterimol/B2: 3.28743  Sterimol/B3: 4.46531
  Sterimol/B4: 8.09118  Sterimol/L: 19.1021 
 
 Surface and Volume Properties
  Accessible surface: 658.813  Positive charged surface: 436.087  Negative charged surface: 222.726  Volume: 346
  Hydrophobic surface: 550.147  Hydrophilic surface: 108.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.